2,6-dichloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline

C11H11Cl2N5O2 — CID 104917178

IUPAC2,6-dichloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
SMILESCCn1cnnc1CNc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H11Cl2N5O2/c1-2-17-6-15-16-10(17)5-14-11-8(12)3-7(18(19)20)4-9(11)13/h3-4,6,14H,2,5H2,1H3
InChIKeyWLVLASLFILKMTO-UHFFFAOYSA-N
MW316.15 g/mol
LogP3.13
Rot. Bonds5

About 2,6-dichloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline

2,6-dichloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline (PubChem CID 104917178) has the molecular formula C11H11Cl2N5O2 and a molecular weight of 316.15 g/mol. Its IUPAC name is 2,6-dichloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2,6-dichloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
PubChem CID104917178
Molecular FormulaC11H11Cl2N5O2
Molecular Weight316.15 g/mol
Exact Mass315.03
IUPAC Name2,6-dichloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
SMILESCCn1cnnc1CNc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H11Cl2N5O2/c1-2-17-6-15-16-10(17)5-14-11-8(12)3-7(18(19)20)4-9(11)13/h3-4,6,14H,2,5H2,1H3
InChIKeyWLVLASLFILKMTO-UHFFFAOYSA-N
XLogP3.13
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-2-nitroaniline
CID 106303361
6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 106303917
2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 133484874
2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine
CID 106303932
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-iodo-2-nitroaniline
CID 104952649
3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 62691967
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 60539832
2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline
CID 106891704
2,6-dichloro-N-(2-methoxyethyl)-4-nitroaniline
CID 104916965
2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 103952611
4-chloro-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluorobenzene-1,2-diamine
CID 114170726
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-5-nitropyrimidin-4-amine
CID 106303488

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline?
The IUPAC name of 2,6-dichloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline (CID 104917178) is 2,6-dichloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2,6-dichloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2,6-dichloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline is CCn1cnnc1CNc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2,6-dichloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline?
The InChIKey is WLVLASLFILKMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N5O2/c1-2-17-6-15-16-10(17)5-14-11-8(12)3-7(18(19)20)4-9(11)13/h3-4,6,14H,2,5H2,1H3.
What are the key properties of 2,6-dichloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline?
2,6-dichloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline has a molecular weight of 316.15 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 104917178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).